(4E)-N,3-dimethyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C25H32N4O3 — CID 19155394

IUPAC(4E)-N,3-dimethyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1cccc(C(=O)N/N=C2\CCCc3oc(C(=O)N(C)C4CCN(C)CC4)c(C)c32)c1
InChIInChI=1S/C25H32N4O3/c1-16-7-5-8-18(15-16)24(30)27-26-20-9-6-10-21-22(20)17(2)23(32-21)25(31)29(4)19-11-13-28(3)14-12-19/h5,7-8,15,19H,6,9-14H2,1-4H3,(H,27,30)/b26-20+
InChIKeyREAACYGOBVSVPG-LHLOQNFPSA-N
MW436.56 g/mol
LogP3.53
Rot. Bonds4

About (4E)-N,3-dimethyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N,3-dimethyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19155394) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (4E)-N,3-dimethyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N,3-dimethyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19155394
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name(4E)-N,3-dimethyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1cccc(C(=O)N/N=C2\CCCc3oc(C(=O)N(C)C4CCN(C)CC4)c(C)c32)c1
InChIInChI=1S/C25H32N4O3/c1-16-7-5-8-18(15-16)24(30)27-26-20-9-6-10-21-22(20)17(2)23(32-21)25(31)29(4)19-11-13-28(3)14-12-19/h5,7-8,15,19H,6,9-14H2,1-4H3,(H,27,30)/b26-20+
InChIKeyREAACYGOBVSVPG-LHLOQNFPSA-N
XLogP3.53
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155441
(4E)-N-(2-bromophenyl)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155477
N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide
CID 19155458
(4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155524
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
CID 19157529
(4E)-N-(4-methoxyphenyl)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155488
4-methyl-N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155222
(4Z)-4-(carbamoylhydrazinylidene)-N,3,6,6-tetramethyl-N-(1-methylpiperidin-4-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835705
3-methyl-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155498
(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
CID 19157193
N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155136
4-methyl-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155280

Frequently Asked Questions

What is the IUPAC name of (4E)-N,3-dimethyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N,3-dimethyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19155394) is (4E)-N,3-dimethyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N,3-dimethyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N,3-dimethyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1cccc(C(=O)N/N=C2\CCCc3oc(C(=O)N(C)C4CCN(C)CC4)c(C)c32)c1.
What is the InChIKey of (4E)-N,3-dimethyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is REAACYGOBVSVPG-LHLOQNFPSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-16-7-5-8-18(15-16)24(30)27-26-20-9-6-10-21-22(20)17(2)23(32-21)25(31)29(4)19-11-13-28(3)14-12-19/h5,7-8,15,19H,6,9-14H2,1-4H3,(H,27,30)/b26-20+.
What are the key properties of (4E)-N,3-dimethyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N,3-dimethyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N,3-dimethyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-(1-methylpiperidin-4-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19155394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).